python-package.yml

# This workflow will install Python dependencies, run tests and lint with a variety of Python versions
# For more information see: https://help.github.com/actions/language-and-framework-guides/using-python-with-github-actions

name: Python package

on:
  push:
    branches: [ master, meson ]
  pull_request:
    branches: [ master, meson ]

jobs:
  build:

    runs-on: ubuntu-latest
    strategy:
      fail-fast: false
      matrix:
        python-version: ["3.10", "3.11", "3.12", "3.13", "3.14"]

    steps:
    - name: Checkout repository
      uses: actions/checkout@v4
      with:
        fetch-depth: 0
    - name: Checkout submodules
      run: git submodule update --init --recursive
    - name: Set up Python ${{ matrix.python-version }}
      uses: actions/setup-python@v5
      with:
        python-version: ${{ matrix.python-version }}
    - name: Install system dependencies
      run: |
        sudo apt-get update -y
        sudo apt-get install -y libpcre2-dev
    - name: Install Python dependencies
      run: |
        python -m pip install --upgrade pip
        python -m pip install flake8 pytest ase
        # In-tree extxyz reports 0.2.2.devN+gSHA until the v0.3.0 tag,
        # which is < 0.3.0 by PEP 440. ase-extxyz declares
        # extxyz>=0.3.0 — install it with --no-deps so pip doesn't try
        # to satisfy that from PyPI (where 0.3.0 isn't published yet).
        python -m pip install . --verbose
        python -m pip install --no-deps ./python/ase-extxyz
    - name: Assert C-API fast read path is active
      # numpy is a build-time dependency, so a source build must produce the
      # C-API read path; fail loudly if it silently fell back to ctypes.
      run: python tools/assert_c_read_path.py
    - name: Lint with flake8
      run: |
        # stop the build if there are Python syntax errors or undefined names
        flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics --exclude .git,QUIP
        # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide
        flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics --exclude=.git,QUIP
    - name: Build QUIP/libAtoms via Meson
      run: |
        sudo apt-get update -y
        sudo apt-get install -y gfortran libopenblas-dev \
          openmpi-bin libopenmpi-dev netcdf-bin libnetcdf-dev libhdf5-serial-dev
        python -m pip install --upgrade meson ninja
        git clone --recursive https://github.com/libAtoms/QUIP QUIP
        # QUIP's meson.build currently references GAP unconditionally
        # (Potentials/meson.build), so we have to set -Dgap=true even
        # though we only build the libAtoms target.
        meson setup QUIP/builddir QUIP -Dgap=true -Dmpi=false
        # f90wrap_stub provides f90wrap_abort_, which libAtoms references
        # via f90wrap_abort hooks; needed when linking standalone Fortran.
        meson compile -C QUIP/builddir libAtoms f90wrap_stub
    - name: Build libextxyz, cextxyz and fextxyz via Meson
      run: |
        # Meson library('libAtoms', ...) outputs liblibAtoms.so under the
        # target's build subdirectory. Fortran .mod files land in a
        # target-private "*.p" dir alongside the library.
        QUIP_LIB_DIR=${PWD}/QUIP/builddir/src/libAtoms
        QUIP_MOD_DIR=$(find ${PWD}/QUIP/builddir -iname 'libatoms_module.mod' -printf '%h\n' | head -1)
        echo "QUIP_LIB_DIR=$QUIP_LIB_DIR"
        echo "QUIP_MOD_DIR=$QUIP_MOD_DIR"
        test -n "$QUIP_MOD_DIR" || { echo "libatoms_module.mod not found"; exit 1; }
        meson setup builddir \
          -Dquip_lib_dir="$QUIP_LIB_DIR" \
          -Dquip_mod_dir="$QUIP_MOD_DIR"
        meson compile -C builddir extxyz cextxyz fextxyz
        # Make fextxyz visible at the path tests/conftest.py expects.
        ln -sf "${PWD}/builddir/libextxyz/fextxyz" libextxyz/fextxyz
    - name: Test extxyz core (no ASE imports)
      run: pytest -v tests/

    - name: Test ase-extxyz (incl. fextxyz Fortran round-trip)
      run: USE_FORTRAN=T pytest -v python/ase-extxyz/tests/

    - name: Test with the first-char dispatch comment parser (use_cleri=False)
      # Run the whole C-backend suite through the dispatcher so every fixture
      # exercises it, in addition to the differential parity test.
      run: |
        USE_CLERI=false USE_CEXTXYZ=true pytest -v python/ase-extxyz/tests/
        pytest -v tests/test_dispatch_parity.py
    # Uncomment to get SSH access for testing
    # - name: Setup tmate session
    #   if: failure()
    #   uses: mxschmitt/action-tmate@v3
    #   timeout-minutes: 15